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lammps/src/pair_zbl.h
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pair_zbl.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(zbl,PairZBL)
#else
#ifndef LMP_PAIR_ZBL_H
#define LMP_PAIR_ZBL_H
#include "pair.h"
namespace LAMMPS_NS {
class PairZBL : public Pair {
public:
PairZBL(class LAMMPS *);
virtual ~PairZBL();
virtual void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
void init_style();
double init_one(int, int);
double single(int, int, int, int, double, double, double, double &);
protected:
double cut_global, cut_inner;
double cut_globalsq, cut_innersq;
double *z;
double **d1a,**d2a,**d3a,**d4a,**zze;
double **sw1,**sw2,**sw3,**sw4,**sw5;
void allocate();
double e_zbl(double, int, int);
double dzbldr(double, int, int);
double d2zbldr2(double, int, int);
};
namespace PairZBLConstants {
// ZBL constants
static const double pzbl = 0.23;
static const double a0 = 0.46850;
static const double c1 = 0.02817;
static const double c2 = 0.28022;
static const double c3 = 0.50986;
static const double c4 = 0.18175;
static const double d1 = 0.20162;
static const double d2 = 0.40290;
static const double d3 = 0.94229;
static const double d4 = 3.19980;
}
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
*/
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